4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid

C16H23NO5 — CID 23087075

IUPAC4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid
SMILESCC(C)(COc1ccc(C(=O)O)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO5/c1-15(2,3)22-14(20)17-16(4,5)10-21-12-8-6-11(7-9-12)13(18)19/h6-9H,10H2,1-5H3,(H,17,20)(H,18,19)
InChIKeyVECOFDNAKMFCKS-UHFFFAOYSA-N
MW309.36 g/mol
LogP3.07
Rot. Bonds5

About 4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid

4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid (PubChem CID 23087075) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is 4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid
PubChem CID23087075
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Name4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid
SMILESCC(C)(COc1ccc(C(=O)O)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO5/c1-15(2,3)22-14(20)17-16(4,5)10-21-12-8-6-11(7-9-12)13(18)19/h6-9H,10H2,1-5H3,(H,17,20)(H,18,19)
InChIKeyVECOFDNAKMFCKS-UHFFFAOYSA-N
XLogP3.07
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]benzoic acid
CID 107249964
4-[(Z)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]benzoic acid
CID 146417752
4-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]benzoic acid
CID 153384791
tert-butyl N-[2-methyl-1-(2,4,6-trichloropyrimidin-5-yl)oxypropan-2-yl]carbamate
CID 171573015
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]terephthalic acid
CID 122438342
3-amino-4-[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]benzoic acid
CID 58878822
4-[3-[(2-methylpropan-2-yl)oxy]propoxy]benzoic acid
CID 55179745
2-methyl-2-[[4-(2,2,2-trifluoroethoxy)benzoyl]amino]propanoic acid
CID 119187579
4-[[4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]methyl]benzoic acid
CID 90037769
(2R)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(4-phenylmethoxyphenyl)pentanoic acid
CID 66700357
[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 2,2-dimethylpropanoate
CID 71907535
tert-butyl N-[1-hydroxy-1-(4-propoxyphenyl)ethyl]carbamate
CID 174717157

Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid?
The IUPAC name of 4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid (CID 23087075) is 4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid.
What is the SMILES notation for 4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid?
The canonical SMILES for 4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid is CC(C)(COc1ccc(C(=O)O)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of 4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid?
The InChIKey is VECOFDNAKMFCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5/c1-15(2,3)22-14(20)17-16(4,5)10-21-12-8-6-11(7-9-12)13(18)19/h6-9H,10H2,1-5H3,(H,17,20)(H,18,19).
What are the key properties of 4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid?
4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid has a molecular weight of 309.36 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid is sourced from PubChem (CID 23087075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).